CID 13705242

3,4'-diamino-4-nitrodiphenyl ether

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₃

SMILES

C1=CC(=CC=C1N)OC2=CC(=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C12H11N3O3/c13-8-1-3-9(4-2-8)18-10-5-6-12(15(16)17)11(14)7-10/h1-7H,13-14H2

InChIKey

ZHELWQKSRPWTPN-UHFFFAOYSA-N

Compound name

5-(4-aminophenoxy)-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 245.08005 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.087326	149.9
[M+Na]+	268.069268	156.6
[M-H]-	244.072774	156.3
[M+NH4]+	263.113873	165.2
[M+K]+	284.043208	149.4
[M+H-H2O]+	228.077310	146.7
[M+HCOO]-	290.078251	176.9
[M+CH3COO]-	304.093901	191.3
[M+Na-2H]-	266.054716	156.8
[M]+	245.07950142	146.3
[M]-	245.08059858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe